Mg_x Ni_y(x=1,2;y=1～5)团簇结构与光谱性质的理论研究  

Geometrical structures and spectrum properties of Mg_x Ni_y(x=1,2;y=1～5) clusters

作　　者：张秀荣[1] 高从花[2] 

机构地区：[1]江苏科技大学高等教育研究所,江苏镇江212003 [2]江苏科技大学材料科学与工程学院,江苏镇江212003

出　　处：《江苏科技大学学报（自然科学版）》2010年第3期309-314,共6页Journal of Jiangsu University of Science and Technology:Natural Science Edition

基　　金：江苏省普通高校研究生科研创新计划资助项目(CX09S_002Z)

摘　　要：用密度泛函理论(Density Function Theory,DFT)的杂化密度泛函B3LYP方法在6-311+g基组水平上对MgxNiy(x=1,2;y=1～5)团簇各种可能的构型进行几何结构优化,预测了各团簇的基态结构,并对其振动频率、光谱和极化率等性质进行了理论研究.研究结果表明:MgNiy和Mg2Niy团簇的稳定结构可在相应的MgNiy-1和Mg2Niy-1团簇的基础上加一个Ni原子得到;从光学性质分析,在MgNiy(y=1～5)团簇中,原子间的成键相互作用随y的增加而加强,MgNi2团簇的电子结构相对不稳定;在Mg2Niy(y=1～5)团簇中,电子结构随y的增加而越来越稳定,即结构更加紧凑,Mg2Ni2团簇中原子间的成键相互作用较弱.Possible geometrical structures of MgxNiy（x=1,2;y=1～5） clusters were optimized by using the hybrid density functional theory（B3LYP） at the 6-311 ＋ g level.For the ground state structures of MgxNiy（x=1,2;y=1～5） clusters,vibration frequencies,spectrum and polarizability were studied.The calculated results show that stable structures of the MgNiy and Mg2Niy clusters can be obtained by adding one Ni atom to MgNiy-1 and Mg2Niy-1 clusters relatively.The optical properties indicates interaction of bonding among atoms is stronger with increase of numbers of Ni atom in the MgNiy（y=1～5） clusters.The electronic structure of MgNi2 is unstable.However,the electronic structure of Mg2Niy（y=1～5） is more stable and compact with the increase of numbers of Ni atom.The interaction of bonding is weak in the Mg2Ni2 cluster.

关 键 词：MgxNiy(x=1 2 y=1~5)团簇 密度泛函理论 光谱 

分 类 号：O641[理学—物理化学]